ML355 - Moligand™, ≥98% , Inhibitor of 12S-LOX, CAS No.1532593-30-8, Inhibitor of 12S-LOX

CAS: 1532593-30-8 Cat. No.: M413517 Fórmula: C₂₁H₁₉N₃O₄S₂ Peso molecular: 441.52

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-JKU4XCC48Y | NCGC00263773-01 | ML 355 | N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide | EX-A1987 | ML355 | ML-355 | AC-36858 | ML355 free base | VLX 1005 | SCHEMBL16646023 | ZR5 | HY-12341 | s6557 | N-2-B

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

ML355 ML355 is a potent and selective inhibitor of human 12-Lipoxygenase with an IC50 of 290 nM and shows excellent selectivity over related lipoxygenases and cyclooxygenases.

Targets

12-LOX

In vitro

ML355 displays nM potency against 12-LOX and excellent selectivity over related lipoxygenases and cyclooxygenases.

In vivo

In vivo PK studies where ML355 is administered as a solution via IV (3mpk) and PO (30mpk) demonstrated that ML355 is orally bioavailable (%F = 20) with good half-life (T1/2 = 2.9 hours). At 30 mpk dosing, ML355 achieves a Cmax of over 135 times the in vitro IC50 and remains over IC50 value for over 12 hours. The compound has low clearance (3.4 mL/min/kg) and good overall exposure (AUCinf) of 38 µM. Although, the volume of distribution (VD) observed is low (0.55 L/kg), the rest of the PK profiling results suggest a reasonable distribution between tissue and blood.

Specifications

Sinónimos

UNII-JKU4XCC48Y | NCGC00263773-01 | ML 355 | N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide | EX-A1987 | ML355 | ML-355 | AC-36858 | ML355 free base | VLX 1005 | SCHEMBL16646023 | ZR5 | HY-12341 | s6557 | N-2-B

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

ML355 is a potent and selective inhibitor of human 12-Lipoxygenase with an IC50 of 290 nM and shows excellent selectivity over related lipoxygenases and cyclooxygenases.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of 12S-LOX

Pureza

≥98%

Propriedades do produto

ALogP

4.077

hba_count

4

Contagem HBD

3

Ligação rotativa

7

Nomes e identificadores

Pubchem Sid

504771987

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771987

Sorrisos canónicos

COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4S3

IUPAC Name

N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide

InChIKey

OWHBVKBNNRYMIN-UHFFFAOYSA-N

INCHI

1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)

SMILES isoméricas

COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4S3

Peso molecular

441.52

Reaxy-Rn

26556059

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26556059&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Aminobenzenesulfonamides Methoxyphenols Benzothiazoles Benzenesulfonyl compounds Phenylalkylamines Phenoxy compounds Methoxybenzenes Aniline and substituted anilines Anisoles Benzylamines 1-hydroxy-4-unsubstituted benzenoids Secondary alkylarylamines Alkyl aryl ethers Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Thiazoles Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzamine - Aminobenzenesulfonamide - Methoxyphenol - Benzenesulfonamide - 1,3-benzothiazole - Benzenesulfonyl group - Phenoxy compound - Benzylamine - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Phenol ether - Anisole - 1-hydroxy-4-unsubstituted benzenoid - Aralkylamine - Alkyl aryl ether - Phenol - Secondary aliphatic/aromatic amine - Organosulfonic acid amide - Azole - Heteroaromatic compound - Aminosulfonyl compound - Thiazole - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organoheterocyclic compound - Ether - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Amine - Organosulfur compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

ALOX12 Tchem Arachidonate 12-lipoxygenase, 12S-type (5 Activities)

Discover Target: ALOX12

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

Discover Target: ALOX12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Caco-2 (12174 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U2OS (164939 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase (1258 Activities)

Discover Target: PTGS2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK-293T (167025 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsome (341 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 88 mg/mL (199.31 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 88
• DMSO (mM) Solubilidade máxima: 199.311469469107
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 441.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 441.082 Da
• Monoisotopic Mass: 441.082 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 651.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1